# Lubos Mitas

Distinguished University Professor

Partners Building III 120A

### Bio

Professor Mitas joined the NC State Department of Physics after spending several years as a theorist at the National Center for Supercomputing Applications, University of Illinois. He is a member of the Center for High Performance Simulation specializing in computational and theoretical approaches for nanoscience/materials, biomolecular and quantum systems. His work includes many-body computational methods such as quantum Monte Carlo simulations of electronic structures. He is known for pioneering high-accuracy calculations of atoms, molecules, clusters and solids, analysis of many body nodes of fermion states and applications of pairing wave functions to electronic structures. He has also been co-developer of multi- dimensional spatial interpolation and landscape processes methods for modeling, visualization and simulations of geospatial processes.

### Honors and Awards

- Fellow of the American Physical Society

### Selected Publications

**Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene**

T. Frank, R. Derian, K. Tokar, L. Mitas, J. Fabian & I. Stich*PHYSICAL REVIEW X,*, 9(1), (2019)

**QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids**

J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...*Journal of Physics: Condensed Matter*, 30 (19), (2018), 195901

**A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems.**

M. C. Bennett, A. H. Kulahlioglu, & L. Mitas*Chemical Physics Letters*, 667, (2017)

**Noncovalent interactions by quantum Monte Carlo**

M. Dubecky, L. Mitas, & P. Jurecka*Chemical Reviews*, 116, (2016), 9

**Spin-orbit interactions in electronic structure quantum Monte Carlo methods**

C. A. Melton, M. Y. Zhu, S. Guo, A. Ambrosetti, F. Pederiva, L. Mitas*Physical Review A*, 93, (2016), 4

**Repulsive atomic Fermi gas with Rashba spin-orbit coupling: A quantum Monte Carlo study**

A. Ambrosetti, P. L. Silvestrelli, F. Pederiva, L. Mitas, F. Toigo*Physical Review A*, 91, (2015), 5

**Quantum Monte Carlo for noncovalent interactions: An efficient protocal attaining benchmark accuracy**

Matúš Dubecký, René Derian, Petr Jurečka, Pavel Hobza, Lubos Mitas, Michal Otyepka*Physical Chemistry Chemical Physics*, 16, (2014), 20915

**Quantum Monte Carlo methods describe noncovalent interactions with subchemical accuracy**

Matúš Dubecký, Petr Jurečka, René Derian, Pavel Hobza, Michal Otyepka, Lubos Mitas*J. of chem. theory and comp.*, 9, (2013), 10, 4287-4292

**Spin multiplicity and symmetry breaking in vanadium-benzene complexes**

L Horváthová, M Dubecký, Lubos Mitas, I Štich*Physical review letters*, 109, (2012), 5, 053001

**Applications of quantum Monte Carlo methods in condensed systems**

Jindřich Kolorenč, Lubos Mitas*Reports on Progress in Physics*, 74, (2011), 2, 026502

**Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals**

Jindřich Kolorenč, Shuming Hu, Lubos Mitas*Physical Review B*, 82, (2010), 11, 115108

**QWalk: quantum Monte Carlo code for electronic structure**

L.K. Wagner, M. Bajdich and L. Mitas*J. Comput. Phys.*, 228, (2009), 3390

**Quantum Monte Carlo calculations of structural properties of FeO solid under pressure**

J. Kolorenc, L. Mitas*Phys. Rev. Lett.*, 101, (2008), 185502

**Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods**

M. Bajdich, L. Mitas, K.E. Schmidt*Phys. Rev. B*, 77, (2008), 115112

**Structure of fermion nodes and nodal cells**

L. Mitas*Phys. Rev. Lett.*, 96, (2006), 240402

**Pfaffian wave functions for electronic structure quantum Monte Carlo**

M. Bajdich, L.K. Wagner, G. Drobny, L. Mitas, K. E. Schmidt*Phys. Rev. Lett.*, 96, (2006), 130201

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